CID 45090047

42297-31-4

Structural Information

Molecular Formula
C4H4FN3O2
SMILES
COC(=O)C1=NNC(=N1)F
InChI
InChI=1S/C4H4FN3O2/c1-10-3(9)2-6-4(5)8-7-2/h1H3,(H,6,7,8)
InChIKey
DOJDZWBQQVKCIW-UHFFFAOYSA-N
Compound name
methyl 5-fluoro-1H-1,2,4-triazole-3-carboxylate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

145.02875 Da
Monoisotopic Mass

0.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 146.036026 124.1
[M+Na]+ 168.017968 134.1
[M-H]- 144.021474 121.7
[M+NH4]+ 163.062573 142.6
[M+K]+ 183.991908 133.0
[M+H-H2O]+ 128.026010 116.2
[M+HCOO]- 190.026951 144.2
[M+CH3COO]- 204.042601 169.1
[M+Na-2H]- 166.003416 129.4
[M]+ 145.02820142 123.2
[M]- 145.02929858 123.2
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

No literature data available for this compound.

Patent stripe

No patent data available for this compound.